ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-quinoline-3-carboxylate

Systemtic Name: ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-quinoline-3-carboxylate Openeye Name: ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-quinoline-3-carboxylate CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-4-methyl-3-quinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-methylquinoline-3-carboxylate Traditional Name: 4-methyl-2-[(4-piperonylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylic acid ethyl ester Formula: C26H30N3O4+ MolecularWeight: 448.5341

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2N=C1C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2N=C1C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C

InChI

InChI=1S/C26H29N3O4/c1-3-31-26(30)25-18(2)20-6-4-5-7-21(20)27-22(25)16-29-12-10-28(11-13-29)15-19-8-9-23-24(14-19)33-17-32-23/h4-9,14H,3,10-13,15-17H2,1-2H3/p+1